3-(chloromethyl)-2-(2-methylphenyl)oxane

C13H17ClO — CID 79373949

IUPAC3-(chloromethyl)-2-(2-methylphenyl)oxane
SMILESCc1ccccc1C1OCCCC1CCl
InChIInChI=1S/C13H17ClO/c1-10-5-2-3-7-12(10)13-11(9-14)6-4-8-15-13/h2-3,5,7,11,13H,4,6,8-9H2,1H3
InChIKeyCNGRDUAEHDTRFB-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.70
Rot. Bonds2

About 3-(chloromethyl)-2-(2-methylphenyl)oxane

3-(chloromethyl)-2-(2-methylphenyl)oxane (PubChem CID 79373949) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-(chloromethyl)-2-(2-methylphenyl)oxane.

Molecular Properties

Compound Name3-(chloromethyl)-2-(2-methylphenyl)oxane
PubChem CID79373949
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-(chloromethyl)-2-(2-methylphenyl)oxane
SMILESCc1ccccc1C1OCCCC1CCl
InChIInChI=1S/C13H17ClO/c1-10-5-2-3-7-12(10)13-11(9-14)6-4-8-15-13/h2-3,5,7,11,13H,4,6,8-9H2,1H3
InChIKeyCNGRDUAEHDTRFB-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-(2-methylphenyl)oxane?
The IUPAC name of 3-(chloromethyl)-2-(2-methylphenyl)oxane (CID 79373949) is 3-(chloromethyl)-2-(2-methylphenyl)oxane.
What is the SMILES notation for 3-(chloromethyl)-2-(2-methylphenyl)oxane?
The canonical SMILES for 3-(chloromethyl)-2-(2-methylphenyl)oxane is Cc1ccccc1C1OCCCC1CCl.
What is the InChIKey of 3-(chloromethyl)-2-(2-methylphenyl)oxane?
The InChIKey is CNGRDUAEHDTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-10-5-2-3-7-12(10)13-11(9-14)6-4-8-15-13/h2-3,5,7,11,13H,4,6,8-9H2,1H3.
What are the key properties of 3-(chloromethyl)-2-(2-methylphenyl)oxane?
3-(chloromethyl)-2-(2-methylphenyl)oxane has a molecular weight of 224.73 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-(2-methylphenyl)oxane is sourced from PubChem (CID 79373949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).